H3 Activated Complex and the Rate of Reaction of Hydrogen Atoms with Hydrogen Molecules

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Abstract
The method recently proposed by Sato for determining potential energy surfaces is compared with the semiempirical method of Eyring and co‐workers. The two methods are found to be equally empirical. The potential energy surface for the H3 complex has been constructed with the Sato method to give an activation energy which agrees with the experimental value. The H3 complex is found to be linear and symmetrical, with a bond length of 0.93 A and vibrational frequencies of 2108, 877, and 1918i cm—1. Anharmonicity constants for the real frequencies make a negligible contribution to the zero‐point energy. A large contribution to the H+H2 reaction from tunneling through the potential barrier is predicted, contrary to experimental data. However, at 1000°K, the calculated pre‐exponential factor and ratios of rate constants for isotopic species are in reasonably good agreement with experimental values.

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